title: Spontaneous ripple formation in MoS(2) monolayers: electronic structure and transport effects.
abstract: The spontaneous formation of ripples in molybdenum disulfide (MoS2 ) monolayers is investigated via density functional theory based tight-binding Born-Oppenheimer molecular dynamics. Monolayers with different lengths show spontaneous rippling during the simulations. The density of states reveals a decrease in the bandgap induced by the stretching of the MoS2 units due to ripple formation. Significant quenching in electron conductance was also observed. The ripples in the MoS2 monolayers have an effect on the properties of the material and could impact its application in nanoelectronics.
authors.affiliation: School of Engineering and Science, Jacobs University Bremen Campus Ring 1, 28759 Bremen, Germany. p.miro@jacobs-university.de.
authors.forename: Pere
authors.initials: P
authors.lastname: Miró
authors.forename: Mahdi
authors.initials: M
authors.lastname: Ghorbani-Asl
authors.forename: Thomas
authors.initials: T
authors.lastname: Heine
keywords: 2D material; density functional theory; molybdenum disulfide; ripples; tight-binding